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First-principles calculations on the stability of interface
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10.1063/1.2358951
/content/aip/journal/apl/89/14/10.1063/1.2358951
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/14/10.1063/1.2358951

Figures

Image of FIG. 1.
FIG. 1.

Three stacking sequences for the Ti-terminated interface: (a) OT, (b) HCP, and (c) MT. Dark spheres: B atoms, larger gray spheres: Ti atoms, and smaller gray spheres: Al atoms.

Image of FIG. 2.
FIG. 2.

Charge density difference contours for Ti- (a) and B-terminated (b) interfaces taken along the plane. The charge density difference is given by the total charge density of the interface system minus that of the isolated and Al slabs of the same supercell. The dashed lines indicate the location of the interfaces. The solid (dotted) lines indicate electron accumulation (depletion).

Image of FIG. 3.
FIG. 3.

Interfacial energies of HCP interfaces as function of , i.e., the difference between the Ti chemical potential in the slab and its value for the pure Ti bulk phase. The vertical dash dotted lines indicate the ultimate Ti chemical potential values where bulk and could form.

Tables

Generic image for table
Table I.

Relaxed work of adhesion and interfacial separation for the interface structures.

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/content/aip/journal/apl/89/14/10.1063/1.2358951
2006-10-05
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles calculations on the stability of Al∕TiB2 interface
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/14/10.1063/1.2358951
10.1063/1.2358951
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